4WL4
Crystal structure of human carbonic anhydrase II in complex with the 6-hydroxy-chromene-2-thione inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-05-08 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.264, 41.367, 72.276 |
| Unit cell angles | 90.00, 104.21, 90.00 |
Refinement procedure
| Resolution | 29.100 - 1.100 |
| R-factor | 0.11 |
| Rwork | 0.109 |
| R-free | 0.12990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3p58 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.311 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.100 | 1.170 | |
| High resolution limit [Å] | 1.100 | 3.290 | 1.100 |
| Rmerge | 0.048 | 0.038 | 0.421 |
| Rmeas | 0.057 | 0.044 | 0.554 |
| Total number of observations | 272560 | ||
| Number of reflections | 78925 | 3778 | 4281 |
| <I/σ(I)> | 12.9 | 32.89 | 1.73 |
| Completeness [%] | 80.7 | 98.7 | 27.2 |
| Redundancy | 3.45 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 296 | 1.6 M sodium citrate, Tris 50 mM |
